CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198125_p0 (2541029)

Formula C₂₈H₃₆N₂O₅

MW 480.6

InChIKey UTEYVTBPHIBGAG-MTTPVDACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 5.0954

PSA 96.89

MR 136.706

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.81069

PM7_Total_Energy_ev -5774.01483

PM7_Electronic_Energy_ev -54215.6389

PM7_Dipole_Debye 7.18766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.137

PM7_LUMO_Energy_ev -0.401

PM7_COSMO_Area_square_ang 512.47

PM7_COSMO_Volue_cubic_ang 616.11

PM7_Electron_Affinity_ev 0.401

PM7_Ionization_Energy_ev 9.137

PM7_Energy_Gap_ev 8.736

PM7_Global_Hardness_ev 4.368

PM7_Global_Softness_ev 0.22893772893772893

PM7_Chemical_Potential_ev -4.769

PM7_Electronigativity_ev 4.769

PM7_Back_Donation_Energy_ev -1.092

PM7_Electrophilicity_ev 2.603406707875458

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[[4-(2-methoxyphenyl)phenyl]methylamino]cyclohexene-1-carboxylic acid

SMILES c1ccc(c(c1)c2ccc(cc2)CNC3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)O)OC

Canonical_SMILES CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)NCc1ccc(cc1)c1ccccc1OC)C(=O)O)CC

InChI 1/C28H36N2O5/c1-5-22(6-2)35-26-16-21(28(32)33)15-24(27(26)30-18(3)31)29-17-19-11-13-20(14-12-19)23-9-7-8-10-25(23)34-4/h7-14,16,22,24,26-27,29H,5-6,15,17H2,1-4H3,(H,30,31)(H,32,33)/f/h30,32H

InChI_3D 1S/C28H36N2O5/c1-5-22(6-2)35-26-16-21(28(32)33)15-24(27(26)30-18(3)31)29-17-19-11-13-20(14-12-19)23-9-7-8-10-25(23)34-4/h7-14,16,22,24,26-27,29H,5-6,15,17H2,1-4H3,(H,30,31)(H,32,33)/t24-,26+,27+/m0/s1

AuxInfo 1/1/N:22,23,21,24,26,27,1,2,3,8,6,7,4,5,17,13,25,16,11,9,14,28,10,19,12,18,20,15,30,29,32,31,33,34,35/E:(1,2)(5,6)(11,12)(13,14)(32,33)/F:22,23,21,24,26,27,1,2,3,8,6,7,4,5,17,13,25,16,11,9,14,28,10,19,12,18,20,15,30,29,32,33,31,34,35/E:(1,2)(5,6)(11,12)(13,14)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3s9;s6d7;d8s10;;d13;s14;;s14;s13;s17;s18s19;s16;;;;s11;s22;s23;s26s27;s16s20;s19s25;d15;d16;s15;s12s24;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;2.5981,1.4951,0;1.735,3.0002,0;3.4701,1.9951,0;2.6071,3.5002,0;-.8675,1.5027,0;1.735,2.0001,0;.8675,1.5027,0;3.479,3.0002,0;0,2.0104,0;8.7045,3.4472,0;8.3533,2.5109,0;8.9908,1.7404,0;6.2256,6.3174,0;7.3678,2.3412,0;8.0637,4.2217,0;6.727,3.1156,0;7.0717,4.0598,0;6.2344,7.3173,0;11.442,3.8347,0;9.4727,7.3164,0;-.866,3.5104,0;4.3465,3.4976,0;10.9497,4.7051,0;9.965,6.446,0;10.4573,5.5755,0;7.0872,5.8097,0;5.214,3.9951,0;9.9768,1.9073,0;5.3552,5.8251,0;8.6423,.8031,0;0,3.0104,0;9.5869,5.0832,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.5959,.9951,0;1.3024,3.2508,0;3.9016,1.7425,0;2.6071,4.0002,0;-1.3012,1.7514,0;9.1976,3.5299,0;6.9333,2.0937,0;7.5365,1.8705,0;7.8978,4.6933,0;6.4037,2.7342,0;6.5797,4.1491,0;5.7345,7.3218,0;6.7344,7.3129,0;6.2389,7.8173,0;11.8772,4.0809,0;11.0068,3.5886,0;11.6881,3.3995,0;9.0375,7.0702,0;9.9079,7.5625,0;9.2266,7.7516,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.5952,3.0639,0;4.0978,3.9314,0;10.5145,4.459,0;11.3849,4.9513,0;10.4002,6.6921,0;9.5298,6.1998,0;10.8926,5.8217,0;7.5224,6.0559,0;5.2155,4.4951,0;8.9611,.4179,0;

Duplicates CHEMBL5198125_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198125_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198125_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198125_p0.sdf

Formula	C₂₈H₃₆N₂O₅
MW	480.6
InChIKey	UTEYVTBPHIBGAG-MTTPVDACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	5.0954
PSA	96.89
MR	136.706
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.81069
PM7_Total_Energy_ev	-5774.01483
PM7_Electronic_Energy_ev	-54215.6389
PM7_Dipole_Debye	7.18766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.137
PM7_LUMO_Energy_ev	-0.401
PM7_COSMO_Area_square_ang	512.47
PM7_COSMO_Volue_cubic_ang	616.11
PM7_Electron_Affinity_ev	0.401
PM7_Ionization_Energy_ev	9.137
PM7_Energy_Gap_ev	8.736
PM7_Global_Hardness_ev	4.368
PM7_Global_Softness_ev	0.22893772893772893
PM7_Chemical_Potential_ev	-4.769
PM7_Electronigativity_ev	4.769
PM7_Back_Donation_Energy_ev	-1.092
PM7_Electrophilicity_ev	2.603406707875458
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[[4-(2-methoxyphenyl)phenyl]methylamino]cyclohexene-1-carboxylic acid
SMILES	c1ccc(c(c1)c2ccc(cc2)CNC3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)O)OC
Canonical_SMILES	CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)NCc1ccc(cc1)c1ccccc1OC)C(=O)O)CC
InChI	1/C28H36N2O5/c1-5-22(6-2)35-26-16-21(28(32)33)15-24(27(26)30-18(3)31)29-17-19-11-13-20(14-12-19)23-9-7-8-10-25(23)34-4/h7-14,16,22,24,26-27,29H,5-6,15,17H2,1-4H3,(H,30,31)(H,32,33)/f/h30,32H
InChI_3D	1S/C28H36N2O5/c1-5-22(6-2)35-26-16-21(28(32)33)15-24(27(26)30-18(3)31)29-17-19-11-13-20(14-12-19)23-9-7-8-10-25(23)34-4/h7-14,16,22,24,26-27,29H,5-6,15,17H2,1-4H3,(H,30,31)(H,32,33)/t24-,26+,27+/m0/s1
AuxInfo	1/1/N:22,23,21,24,26,27,1,2,3,8,6,7,4,5,17,13,25,16,11,9,14,28,10,19,12,18,20,15,30,29,32,31,33,34,35/E:(1,2)(5,6)(11,12)(13,14)(32,33)/F:22,23,21,24,26,27,1,2,3,8,6,7,4,5,17,13,25,16,11,9,14,28,10,19,12,18,20,15,30,29,32,33,31,34,35/E:(1,2)(5,6)(11,12)(13,14)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3s9;s6d7;d8s10;;d13;s14;;s14;s13;s17;s18s19;s16;;;;s11;s22;s23;s26s27;s16s20;s19s25;d15;d16;s15;s12s24;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;2.5981,1.4951,0;1.735,3.0002,0;3.4701,1.9951,0;2.6071,3.5002,0;-.8675,1.5027,0;1.735,2.0001,0;.8675,1.5027,0;3.479,3.0002,0;0,2.0104,0;8.7045,3.4472,0;8.3533,2.5109,0;8.9908,1.7404,0;6.2256,6.3174,0;7.3678,2.3412,0;8.0637,4.2217,0;6.727,3.1156,0;7.0717,4.0598,0;6.2344,7.3173,0;11.442,3.8347,0;9.4727,7.3164,0;-.866,3.5104,0;4.3465,3.4976,0;10.9497,4.7051,0;9.965,6.446,0;10.4573,5.5755,0;7.0872,5.8097,0;5.214,3.9951,0;9.9768,1.9073,0;5.3552,5.8251,0;8.6423,.8031,0;0,3.0104,0;9.5869,5.0832,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.5959,.9951,0;1.3024,3.2508,0;3.9016,1.7425,0;2.6071,4.0002,0;-1.3012,1.7514,0;9.1976,3.5299,0;6.9333,2.0937,0;7.5365,1.8705,0;7.8978,4.6933,0;6.4037,2.7342,0;6.5797,4.1491,0;5.7345,7.3218,0;6.7344,7.3129,0;6.2389,7.8173,0;11.8772,4.0809,0;11.0068,3.5886,0;11.6881,3.3995,0;9.0375,7.0702,0;9.9079,7.5625,0;9.2266,7.7516,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.5952,3.0639,0;4.0978,3.9314,0;10.5145,4.459,0;11.3849,4.9513,0;10.4002,6.6921,0;9.5298,6.1998,0;10.8926,5.8217,0;7.5224,6.0559,0;5.2155,4.4951,0;8.9611,.4179,0;
Duplicates	CHEMBL5198125_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198125_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198125_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198125_p0.sdf